Structure of PDB 4zk4 Chain B Binding Site BS01

Receptor Information
>4zk4 Chain B (length=205) Species: 6500,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLHSQANLMRLKSDLFNYPGPTKDDPLTVTLGFTLQDIVKADSSTNEVDL
VYWEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVL
SPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGSWVYSGF
EIDLKTDTDQVDLSSYYASSKYEILSATQYKHDIKYNCCEEIYPDVVLVV
KFRER
Ligand information
Ligand IDTII
InChIInChI=1S/C16H25N3O/c1-13(2)20-15-9-14(10-17-11-15)19-8-6-16(12-19)5-4-7-18(16)3/h9-11,13H,4-8,12H2,1-3H3/t16-/m1/s1
InChIKeyKVSRTRCOWRKRQB-MRXNPFEDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)Oc1cncc(c1)N2CC[C@]3(CCCN3C)C2
ACDLabs 12.01CN1CCCC12CN(CC2)c3cc(OC(C)C)cnc3
OpenEye OEToolkits 1.9.2CC(C)Oc1cc(cnc1)N2CCC3(C2)CCCN3C
CACTVS 3.385CC(C)Oc1cncc(c1)N2CC[C]3(CCCN3C)C2
OpenEye OEToolkits 1.9.2CC(C)Oc1cc(cnc1)N2CC[C@@]3(C2)CCCN3C
FormulaC16 H25 N3 O
Name(5R)-1-methyl-7-[5-(propan-2-yloxy)pyridin-3-yl]-1,7-diazaspiro[4.4]nonane
ChEMBL
DrugBank
ZINCZINC000230471838
PDB chain4zk4 Chain C Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4zk4 Crystal structure of a chimeric acetylcholine binding protein from Aplysia californica (Ac-AChBP) containing loop C from the human alpha 3 nicotinic acetylcholine receptor in complex with 7-(5-isopropoxy-pyridin-3-yl)-1-methyl-1,7-diaza-spiro[4.4]nonane.
Resolution1.901 Å
Binding residue
(original residue number in PDB)		W55 R79 V108 I118
Binding residue
(residue number reindexed from 1)		W53 R77 V106 I116
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004888 transmembrane signaling receptor activity
GO:0005216 monoatomic ion channel activity
GO:0005230 extracellular ligand-gated monoatomic ion channel activity
Biological Process
GO:0006811 monoatomic ion transport
GO:0034220 monoatomic ion transmembrane transport
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4zk4, PDBe:4zk4, PDBj:4zk4
PDBsum4zk4
PubMed
UniProtP32297|ACHA3_HUMAN Neuronal acetylcholine receptor subunit alpha-3 (Gene Name=CHRNA3);
Q8WSF8

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